基于Perl语言的含能材料耐热性能模拟  

Simulation of Polymer Glass Transition Temperature Based on Perl Language

作　　者：杨海霞[1] 高伟达 付一政[3] YANG Hai-xia;GAO Wei-da;FU Yi-zheng(Business College of Shanxi University,Taiyuan 030031,China;No 8359 Institute of China Aerospace Science&Industry Corp Third Academy,Beijing 100074,China;School of Materials Science and Engineering,North University of China,Taiyuan 030051,China)

机构地区：[1]山西大学商务学院,太原030031 [2]中国航天科工集团公司第三研究院第八三五九研究所,北京1000722 [3]中北大学材料科学与工程学院,太原030051

出　　处：《火力与指挥控制》2018年第8期138-142,共5页Fire Control & Command Control

基　　金：高等学校博士学科点专项科研基金(20131420120004);山西省高校"131"领军人才工程项目;山西省高等学校科技创新资助项目

摘　　要：含能材料中聚合物的玻璃化转变温度(Tg)的高低可以作为其耐热性能的一个重要指标,为了方便快捷地使用Materials Studio分子模拟软件预测出含能材料中聚合物的Tg,在使用Materials Studio软件时引入Perl语言,开发了能自动进行升温的模拟程序,并在Perl语言环境下结合XML语言,设计与实现了一种基于XML的图形界面化的预测聚合物Tg的程序。以聚合物(PE)为算例预测了其Tg,实验结果表明该方法能自动、方便地对给定的分子模型进行阶段升温(降温)MD模拟,同时获得模型在不同温度下的密度,通过对模拟得到的密度-温度作图,可求得模型的Tg。其模拟结果与实验值相比,吻合得较好,表明该方法可以快速而有效地对聚合物的性能进行自动预测。The glass transition temperature(Tg)of the polymers in energetic materials can be as an important index of its heat resisting property.Inorder to predict the glass transition temperature(Tg)of the polymers based on the Materials Studio software,Perl are introduced in this molecular simulation soft which can heat up automatically.And Extensible Markup Language are combined with Prel language which is designed and implemented an improved GUI-based approach to predict the glass transition temperature of polymer materials.Models of thermoplastic polymer polyethylene(PE)with different atom number(600,1 200,2 400,3 600 and 4 800)are employed to verify this script can automatically carry out cooling up(down)MD simulation and model density obtained at different temperature simultaneously.The Tg obtained from the simulated density-temperature plot.Simulate results are compared with experimentally measured values when available.Good agreements are observed which show this method can predict quickly and effectively for the performance of the polymer materials.

关 键 词：PERL语言 XML语言 聚合物 玻璃化转变温度 

分 类 号：TP391.9[自动化与计算机技术—计算机应用技术]